GENERAL INFO

Title: 000074977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.521683078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 1.7421 -0.0092 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2544 -90.1058 -77.2385 4.4607 -0.0274 0.0343

JOB |

Energies

Energy Value Units
SCF Done: -616.521686689 Eh
Zero-point correction 0.249791 Eh
Thermal correction to Energy 0.263724 Eh
Thermal correction to Enthalpy 0.264668 Eh
Thermal correction to Gibbs Free Energy 0.207160 Eh
Sum of electronic and zero-point Energies -616.271896 Eh
Sum of electronic and thermal Energies -616.257962 Eh
Sum of electronic and thermal Enthalpies -616.257018 Eh
Sum of electronic and thermal Free Energies -616.314526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 -1.7543 0.0009 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6707 -90.2717 -77.2386 4.0815 0.0031 0.0377

Report data Creative Commons License
This HTML file Creative Commons License